#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:38:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247877.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247877
loop_
_publ_author_name
'Chen, Chia-Ling'
'Wang, Song-Wei'
'Zhong, Shih-Ying'
'Chen, Jhy-Der'
_publ_section_title
;
 Cd(ii) coordination polymers constructed from tris-pyridyl-tris-amide and
 polycarboxylic acid: synthesis, structures and sensing properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              431
_journal_page_last               438
_journal_paper_doi               10.1039/D3CE01096A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C43 H40 Cd2 N6 O15'
_chemical_formula_weight         1105.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-01 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.3066(7)
_cell_angle_beta                 95.3186(6)
_cell_angle_gamma                107.1061(6)
_cell_formula_units_Z            2
_cell_length_a                   9.92970(10)
_cell_length_b                   10.52280(10)
_cell_length_c                   21.8433(3)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.46
_cell_volume                     2159.41(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.884
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0229P)²+1.3367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8171
_reflns_number_total             10631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01096a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247877--7247879.cif.
;
_cod_database_code               7247877
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.56907(2) 0.28271(2) 0.47959(2) 0.02325(5) Uani 1 1 d . . . . .
Cd2 Cd 1.51657(2) 0.88844(2) 0.07392(2) 0.02627(6) Uani 1 1 d . . . . .
O1 O 2.0323(3) 0.24091(19) 0.24869(10) 0.0525(6) Uani 1 1 d . . . . .
O2 O 1.8299(2) 0.4403(2) 0.07966(9) 0.0484(6) Uani 1 1 d . . . . .
O3 O 2.3410(2) 0.85082(18) 0.31768(9) 0.0373(5) Uani 1 1 d . . . . .
O4 O 1.5260(2) 0.41020(18) 0.40561(8) 0.0336(4) Uani 1 1 d . . . . .
O5 O 1.7588(2) 0.5065(2) 0.42262(9) 0.0401(5) Uani 1 1 d . . . . .
O6 O 1.4629(2) 0.74002(18) 0.14771(9) 0.0363(5) Uani 1 1 d . . . . .
O7 O 1.6938(2) 0.83758(19) 0.15463(8) 0.0355(5) Uani 1 1 d . . . . .
O8 O 1.36494(19) 0.07499(18) 0.45871(9) 0.0358(5) Uani 1 1 d . . . . .
O9 O 1.34614(19) 0.25621(18) 0.50915(9) 0.0378(5) Uani 1 1 d . . . . .
O10 O 1.2741(2) 0.8619(2) 0.06213(9) 0.0419(5) Uani 1 1 d . . . . .
O11 O 1.3398(2) 0.93847(19) -0.02499(10) 0.0445(5) Uani 1 1 d . . . . .
O12 O 1.6703(2) 0.19372(18) 0.55933(8) 0.0357(5) Uani 1 1 d . . . . .
H12B H 1.647087 0.109019 0.552475 0.043 Uiso 1 1 d R U . . .
H12C H 1.643997 0.214389 0.593645 0.043 Uiso 1 1 d R U . . .
O13 O 1.6662(2) 0.48004(17) 0.54405(8) 0.0346(5) Uani 1 1 d . . . . .
H13C H 1.601627 0.494565 0.563927 0.042 Uiso 1 1 d R U . . .
H13D H 1.692716 0.543735 0.521847 0.042 Uiso 1 1 d R U . . .
N1 N 1.6925(2) 0.1772(2) 0.42062(10) 0.0252(5) Uani 1 1 d . . . . .
N2 N 2.0792(2) 0.3606(2) 0.34164(11) 0.0310(5) Uani 1 1 d . . . . .
H2A H 2.104181 0.439004 0.361690 0.037 Uiso 1 1 calc R U . . .
N3 N 1.9594(2) 0.6408(2) 0.05690(10) 0.0308(5) Uani 1 1 d . . . . .
H3A H 2.020422 0.716998 0.069947 0.037 Uiso 1 1 calc R U . . .
N4 N 1.5808(2) 0.7438(2) 0.00834(10) 0.0287(5) Uani 1 1 d . . . . .
N5 N 2.2090(2) 0.9544(2) 0.26295(10) 0.0284(5) Uani 1 1 d . . . . .
H5A H 2.128853 0.945740 0.241706 0.034 Uiso 1 1 calc R U . . .
N6 N 2.5332(2) 1.0602(2) 0.15080(11) 0.0337(5) Uani 1 1 d . . . . .
C1 C 1.8308(3) 0.2310(2) 0.41631(12) 0.0254(6) Uani 1 1 d . . . . .
H1A H 1.878372 0.312218 0.439608 0.030 Uiso 1 1 calc R U . . .
C2 C 1.9069(3) 0.1732(2) 0.37931(12) 0.0253(6) Uani 1 1 d . . . . .
C3 C 1.8352(3) 0.0519(3) 0.34556(13) 0.0341(7) Uani 1 1 d . . . . .
H3B H 1.882407 0.009119 0.320170 0.041 Uiso 1 1 calc R U . . .
C4 C 1.6929(3) -0.0053(3) 0.34986(14) 0.0409(8) Uani 1 1 d . . . . .
H4A H 1.643262 -0.087123 0.327553 0.049 Uiso 1 1 calc R U . . .
C5 C 1.6254(3) 0.0598(3) 0.38737(13) 0.0328(7) Uani 1 1 d . . . . .
H5B H 1.529235 0.020878 0.389798 0.039 Uiso 1 1 calc R U . . .
C6 C 2.0616(3) 0.2444(3) 0.37577(13) 0.0316(6) Uani 1 1 d . . . . .
H6B H 2.110710 0.272620 0.417295 0.038 Uiso 1 1 calc R U . . .
H6C H 2.104185 0.183050 0.355666 0.038 Uiso 1 1 calc R U . . .
C7 C 2.0576(3) 0.3485(3) 0.28021(14) 0.0308(6) Uani 1 1 d . . . . .
C8 C 2.0667(3) 0.4734(2) 0.24980(12) 0.0259(6) Uani 1 1 d . . . . .
C9 C 2.0006(3) 0.4609(3) 0.19001(12) 0.0284(6) Uani 1 1 d . . . . .
H9A H 1.953427 0.376012 0.170053 0.034 Uiso 1 1 calc R U . . .
C10 C 2.0029(3) 0.5719(2) 0.15920(12) 0.0249(6) Uani 1 1 d . . . . .
C11 C 2.0766(3) 0.6987(2) 0.18865(12) 0.0265(6) Uani 1 1 d . . . . .
H11A H 2.080024 0.773942 0.168351 0.032 Uiso 1 1 calc R U . . .
C12 C 2.1450(3) 0.7128(2) 0.24845(12) 0.0246(6) Uani 1 1 d . . . . .
C13 C 2.1399(3) 0.6008(2) 0.27882(12) 0.0272(6) Uani 1 1 d . . . . .
H13B H 2.185583 0.610695 0.318814 0.033 Uiso 1 1 calc R U . . .
C14 C 1.9237(3) 0.5464(3) 0.09552(13) 0.0293(6) Uani 1 1 d . . . . .
C15 C 1.8945(3) 0.6139(3) -0.00719(12) 0.0356(7) Uani 1 1 d . . . . .
H15A H 1.885124 0.521874 -0.021602 0.043 Uiso 1 1 calc R U . . .
H15B H 1.958594 0.670656 -0.031881 0.043 Uiso 1 1 calc R U . . .
C16 C 1.7509(3) 0.6352(3) -0.01904(12) 0.0284(6) Uani 1 1 d . . . . .
C17 C 1.6592(4) 0.5695(3) -0.07053(15) 0.0535(9) Uani 1 1 d . . . . .
H17A H 1.684317 0.509588 -0.097271 0.064 Uiso 1 1 calc R U . . .
C18 C 1.5310(4) 0.5923(4) -0.08232(17) 0.0690(12) Uani 1 1 d . . . . .
H18A H 1.468833 0.548522 -0.117145 0.083 Uiso 1 1 calc R U . . .
C19 C 1.4949(3) 0.6809(3) -0.04203(15) 0.0468(8) Uani 1 1 d . . . . .
H19A H 1.408142 0.696974 -0.050404 0.056 Uiso 1 1 calc R U . . .
C20 C 1.7056(3) 0.7195(3) 0.01937(12) 0.0289(6) Uani 1 1 d . . . . .
H20A H 1.764958 0.762167 0.055120 0.035 Uiso 1 1 calc R U . . .
C21 C 2.2385(3) 0.8454(2) 0.27974(12) 0.0252(6) Uani 1 1 d . . . . .
C22 C 2.3085(3) 1.0871(2) 0.27957(13) 0.0308(6) Uani 1 1 d . . . . .
H22A H 2.347581 1.095278 0.322566 0.037 Uiso 1 1 calc R U . . .
H22B H 2.258129 1.152856 0.275409 0.037 Uiso 1 1 calc R U . . .
C23 C 2.4287(3) 1.1171(2) 0.23986(12) 0.0285(6) Uani 1 1 d . . . . .
C24 C 2.5431(3) 1.2309(3) 0.25441(16) 0.0513(9) Uani 1 1 d . . . . .
H24A H 2.548302 1.288684 0.289545 0.062 Uiso 1 1 calc R U . . .
C25 C 2.6488(4) 1.2586(3) 0.21695(18) 0.0670(12) Uani 1 1 d . . . . .
H25A H 2.725423 1.335907 0.226146 0.080 Uiso 1 1 calc R U . . .
C26 C 2.6412(3) 1.1716(3) 0.16572(16) 0.0501(9) Uani 1 1 d . . . . .
H26A H 2.713891 1.191199 0.140686 0.060 Uiso 1 1 calc R U . . .
C27 C 2.4296(3) 1.0353(3) 0.18786(12) 0.0313(6) Uani 1 1 d . . . . .
H27A H 2.353705 0.957614 0.177669 0.038 Uiso 1 1 calc R U . . .
C28 C 1.6416(3) 0.4894(3) 0.39226(12) 0.0279(6) Uani 1 1 d . . . . .
C29 C 1.6302(3) 0.5606(2) 0.33559(12) 0.0266(6) Uani 1 1 d . . . . .
C30 C 1.4979(3) 0.5546(3) 0.30656(14) 0.0384(7) Uani 1 1 d . . . . .
H30A H 1.416551 0.507765 0.322722 0.046 Uiso 1 1 calc R U . . .
C31 C 1.4855(3) 0.6172(3) 0.25407(14) 0.0368(7) Uani 1 1 d . . . . .
H31A H 1.395844 0.611457 0.235006 0.044 Uiso 1 1 calc R U . . .
C32 C 1.6047(3) 0.6883(2) 0.22948(12) 0.0269(6) Uani 1 1 d . . . . .
C33 C 1.7374(3) 0.6933(3) 0.25775(12) 0.0320(6) Uani 1 1 d . . . . .
H33A H 1.818426 0.739340 0.241180 0.038 Uiso 1 1 calc R U . . .
C34 C 1.7502(3) 0.6301(3) 0.31050(12) 0.0315(6) Uani 1 1 d . . . . .
H34A H 1.839730 0.634475 0.329159 0.038 Uiso 1 1 calc R U . . .
C35 C 1.5866(3) 0.7601(3) 0.17347(12) 0.0282(6) Uani 1 1 d . . . . .
C36 C 1.2938(3) 0.1362(3) 0.48674(12) 0.0254(6) Uani 1 1 d . . . . .
C37 C 1.1416(3) 0.0657(2) 0.49345(12) 0.0231(5) Uani 1 1 d . . . . .
C38 C 1.0671(3) -0.0532(3) 0.45684(12) 0.0289(6) Uani 1 1 d . . . . .
H38A H 1.111925 -0.089155 0.427605 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9276(3) -0.1178(3) 0.46361(13) 0.0290(6) Uani 1 1 d . . . . .
H39A H 0.879567 -0.197310 0.439069 0.043 Uiso 1 1 calc R U . . .
C40 C 1.2549(3) 0.9177(3) 0.01493(13) 0.0297(6) Uani 1 1 d . . . . .
C41 C 1.1224(3) 0.9596(3) 0.00665(12) 0.0285(6) Uani 1 1 d . . . . .
C42 C 1.0566(3) 0.9641(3) -0.05148(13) 0.0346(7) Uani 1 1 d . . . . .
H42A H 1.094308 0.940532 -0.086451 0.052 Uiso 1 1 calc R U . . .
C43 C 0.9350(3) 1.0034(3) -0.05813(13) 0.0341(7) Uani 1 1 d . . . . .
H43A H 0.891394 1.005076 -0.097505 0.051 Uiso 1 1 calc R U . . .
O14 O 2.0476(2) 0.5790(2) 0.42193(12) 0.0695(8) Uani 1 1 d . . . . .
H14C H 2.106713 0.645852 0.443858 0.083 Uiso 1 1 d R U . . .
H14D H 1.964343 0.582932 0.425408 0.083 Uiso 1 1 d R U . . .
O15 O 1.9636(2) 0.97767(19) 0.20026(9) 0.0438(5) Uani 1 1 d . . . . .
H15C H 1.877919 0.932393 0.187972 0.053 Uiso 1 1 d R U . . .
H15D H 1.966279 1.057993 0.210542 0.053 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N1 94.72(7) . . ?
O4 Cd1 O9 90.41(7) . . ?
N1 Cd1 O9 141.88(7) . . ?
O4 Cd1 O13 86.84(7) . . ?
N1 Cd1 O13 125.66(7) . . ?
O9 Cd1 O13 92.29(7) . . ?
O4 Cd1 O12 165.15(7) . . ?
N1 Cd1 O12 82.78(7) . . ?
O9 Cd1 O12 100.61(7) . . ?
O13 Cd1 O12 82.84(6) . . ?
O4 Cd1 O8 103.84(7) . . ?
N1 Cd1 O8 87.82(7) . . ?
O9 Cd1 O8 54.39(6) . . ?
O13 Cd1 O8 144.36(6) . . ?
O12 Cd1 O8 90.73(7) . . ?
O4 Cd1 C36 98.09(7) . . ?
N1 Cd1 C36 114.97(8) . . ?
O9 Cd1 C36 27.13(7) . . ?
O13 Cd1 C36 118.54(7) . . ?
O12 Cd1 C36 96.21(7) . . ?
O8 Cd1 C36 27.26(7) . . ?
N4 Cd2 O6 93.99(7) . . ?
N4 Cd2 O10 113.68(7) . . ?
O6 Cd2 O10 84.61(7) . . ?
N4 Cd2 N6 160.63(8) . 1_455 ?
O6 Cd2 N6 87.96(7) . 1_455 ?
O10 Cd2 N6 85.69(8) . 1_455 ?
N4 Cd2 O11 86.89(7) . 2_875 ?
O6 Cd2 O11 156.41(7) . 2_875 ?
O10 Cd2 O11 116.59(7) . 2_875 ?
N6 Cd2 O11 83.77(8) 1_455 2_875 ?
N4 Cd2 O7 84.39(7) . . ?
O6 Cd2 O7 53.32(6) . . ?
O10 Cd2 O7 136.10(7) . . ?
N6 Cd2 O7 81.36(7) 1_455 . ?
O11 Cd2 O7 103.47(7) 2_875 . ?
C28 O4 Cd1 111.10(17) . . ?
C35 O6 Cd2 98.01(16) . . ?
C35 O7 Cd2 86.01(16) . . ?
C36 O8 Cd1 87.86(15) . . ?
C36 O9 Cd1 96.02(16) . . ?
C40 O10 Cd2 104.23(17) . . ?
C40 O11 Cd2 141.89(18) . 2_875 ?
Cd1 O12 H12B 110.8 . . ?
Cd1 O12 H12C 110.8 . . ?
H12B O12 H12C 108.9 . . ?
Cd1 O13 H13C 108.4 . . ?
Cd1 O13 H13D 108.6 . . ?
H13C O13 H13D 107.6 . . ?
C5 N1 C1 117.6(2) . . ?
C5 N1 Cd1 120.12(17) . . ?
C1 N1 Cd1 122.28(17) . . ?
C7 N2 C6 121.6(2) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C14 N3 C15 119.8(2) . . ?
C14 N3 H3A 120.1 . . ?
C15 N3 H3A 120.1 . . ?
C19 N4 C20 118.1(2) . . ?
C19 N4 Cd2 120.55(19) . . ?
C20 N4 Cd2 121.30(17) . . ?
C21 N5 C22 121.7(2) . . ?
C21 N5 H5A 119.1 . . ?
C22 N5 H5A 119.1 . . ?
C26 N6 C27 117.4(2) . . ?
C26 N6 Cd2 126.7(2) . 1_655 ?
C27 N6 Cd2 115.43(17) . 1_655 ?
N1 C1 C2 123.9(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 117.4(2) . . ?
C1 C2 C6 119.9(2) . . ?
C3 C2 C6 122.7(2) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3B 120.3 . . ?
C2 C3 H3B 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5B 118.7 . . ?
C4 C5 H5B 118.7 . . ?
N2 C6 C2 111.6(2) . . ?
N2 C6 H6B 109.3 . . ?
C2 C6 H6B 109.3 . . ?
N2 C6 H6C 109.3 . . ?
C2 C6 H6C 109.3 . . ?
H6B C6 H6C 108.0 . . ?
O1 C7 N2 122.5(3) . . ?
O1 C7 C8 120.2(3) . . ?
N2 C7 C8 117.3(2) . . ?
C9 C8 C13 118.8(2) . . ?
C9 C8 C7 118.3(2) . . ?
C13 C8 C7 122.8(2) . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C14 116.9(2) . . ?
C11 C10 C14 124.1(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 C21 117.4(2) . . ?
C11 C12 C21 122.2(2) . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13B 119.8 . . ?
C8 C13 H13B 119.8 . . ?
O2 C14 N3 121.7(3) . . ?
O2 C14 C10 119.8(3) . . ?
N3 C14 C10 118.5(2) . . ?
N3 C15 C16 115.9(2) . . ?
N3 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
N3 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C20 C16 C17 117.0(3) . . ?
C20 C16 C15 123.0(2) . . ?
C17 C16 C15 120.0(2) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
N4 C19 C18 121.7(3) . . ?
N4 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
N4 C20 C16 123.8(2) . . ?
N4 C20 H20A 118.1 . . ?
C16 C20 H20A 118.1 . . ?
O3 C21 N5 122.6(2) . . ?
O3 C21 C12 120.2(2) . . ?
N5 C21 C12 117.2(2) . . ?
N5 C22 C23 112.6(2) . . ?
N5 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N5 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C27 C23 C24 116.8(3) . . ?
C27 C23 C22 122.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N6 C26 C25 122.0(3) . . ?
N6 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
N6 C27 C23 124.3(2) . . ?
N6 C27 H27A 117.9 . . ?
C23 C27 H27A 117.9 . . ?
O5 C28 O4 123.2(2) . . ?
O5 C28 C29 120.5(2) . . ?
O4 C28 C29 116.3(2) . . ?
C30 C29 C34 118.7(2) . . ?
C30 C29 C28 120.1(2) . . ?
C34 C29 C28 121.2(2) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C33 118.8(2) . . ?
C31 C32 C35 119.0(2) . . ?
C33 C32 C35 122.1(2) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
O6 C35 O7 122.6(2) . . ?
O6 C35 C32 117.6(2) . . ?
O7 C35 C32 119.9(2) . . ?
O8 C36 O9 121.7(2) . . ?
O8 C36 C37 119.7(2) . . ?
O9 C36 C37 118.5(2) . . ?
O8 C36 Cd1 64.89(13) . . ?
O9 C36 Cd1 56.85(13) . . ?
C37 C36 Cd1 175.40(19) . . ?
C39 C37 C38 118.7(2) 2_756 . ?
C39 C37 C36 120.4(2) 2_756 . ?
C38 C37 C36 121.0(2) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C37 120.7(2) . 2_756 ?
C38 C39 H39A 119.6 . . ?
C37 C39 H39A 119.6 2_756 . ?
O10 C40 O11 122.9(2) . . ?
O10 C40 C41 117.2(2) . . ?
O11 C40 C41 119.8(2) . . ?
C42 C41 C43 118.6(2) . 2_775 ?
C42 C41 C40 121.6(2) . . ?
C43 C41 C40 119.8(2) 2_775 . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C42 C43 C41 120.7(2) . 2_775 ?
C42 C43 H43A 119.7 . . ?
C41 C43 H43A 119.7 2_775 . ?
H14C O14 H14D 108.5 . . ?
H15C O15 H15D 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.2646(17) . ?
Cd1 N1 2.296(2) . ?
Cd1 O9 2.3074(18) . ?
Cd1 O13 2.3141(17) . ?
Cd1 O12 2.3226(18) . ?
Cd1 O8 2.4833(18) . ?
Cd1 C36 2.741(2) . ?
Cd2 N4 2.278(2) . ?
Cd2 O6 2.3172(18) . ?
Cd2 O10 2.328(2) . ?
Cd2 N6 2.331(2) 1_455 ?
Cd2 O11 2.3540(19) 2_875 ?
Cd2 O7 2.5714(18) . ?
O1 C7 1.225(3) . ?
O2 C14 1.227(3) . ?
O3 C21 1.236(3) . ?
O4 C28 1.278(3) . ?
O5 C28 1.242(3) . ?
O6 C35 1.254(3) . ?
O7 C35 1.261(3) . ?
O8 C36 1.256(3) . ?
O9 C36 1.257(3) . ?
O10 C40 1.251(3) . ?
O11 C40 1.255(3) . ?
O12 H12B 0.8501 . ?
O12 H12C 0.8500 . ?
O13 H13C 0.8499 . ?
O13 H13D 0.8500 . ?
N1 C5 1.337(3) . ?
N1 C1 1.338(3) . ?
N2 C7 1.330(3) . ?
N2 C6 1.454(3) . ?
N2 H2A 0.8600 . ?
N3 C14 1.341(3) . ?
N3 C15 1.456(3) . ?
N3 H3A 0.8600 . ?
N4 C19 1.327(3) . ?
N4 C20 1.342(3) . ?
N5 C21 1.333(3) . ?
N5 C22 1.451(3) . ?
N5 H5A 0.8600 . ?
N6 C26 1.330(4) . ?
N6 C27 1.345(3) . ?
C1 C2 1.380(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(4) . ?
C2 C6 1.510(3) . ?
C3 C4 1.378(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.500(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.393(3) . ?
C9 C10 1.387(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(3) . ?
C10 C14 1.498(4) . ?
C11 C12 1.392(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(3) . ?
C12 C21 1.501(3) . ?
C13 H13B 0.9300 . ?
C15 C16 1.510(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C20 1.373(3) . ?
C16 C17 1.377(4) . ?
C17 C18 1.368(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.513(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.375(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.368(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.506(4) . ?
C29 C30 1.387(4) . ?
C29 C34 1.387(4) . ?
C30 C31 1.378(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.387(4) . ?
C32 C35 1.509(4) . ?
C33 C34 1.387(4) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C36 C37 1.501(3) . ?
C37 C39 1.385(3) 2_756 ?
C37 C38 1.396(4) . ?
C38 C39 1.379(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.505(4) . ?
C41 C42 1.384(4) . ?
C41 C43 1.387(4) 2_775 ?
C42 C43 1.386(4) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
O14 H14C 0.8501 . ?
O14 H14D 0.8499 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8500 . ?
